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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:28:13 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035475

Secondary Accession Numbers

HMDB35475

Metabolite Identification

Common Name

Simmondsin 2'-ferulate

Description

Simmondsin 2'-ferulate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Simmondsin 2'-ferulate has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fats and oils, nuts, and robusta coffees (Coffea canephora). This could make simmondsin 2'-ferulate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Simmondsin 2'-ferulate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061308292D          

 39 41  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
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 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
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 24 18  1  0  0  0  0
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 25 23  1  0  0  0  0
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 27  9  3  0  0  0  0
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 36  3  1  0  0  0  0
 36 24  1  0  0  0  0
 37 16  1  0  0  0  0
 37 26  1  0  0  0  0
 38 19  1  0  0  0  0
 38 26  1  0  0  0  0
 39 20  1  0  0  0  0
 39 25  1  0  0  0  0
M  END

HMDB0035475
     RDKit          3D
Simmondsin 2'-ferulate
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.9469    3.6804    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.1260   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    2.0819   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.5896   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    0.5609   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.0062   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.4678    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -0.0908    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.3632    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.1365    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.6928    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.5607   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -0.6480   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5694    0.6220   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0197   -5.3972    0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -3.0816    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7158    0.5025   -3.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069    1.5385   -2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005    2.0048   -3.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    4.3793    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9927    4.1823    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    2.0403    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6990   -5.2381   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -4.7652   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -5.7292    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -3.9979   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -5.8630    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -3.2621    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -2.7982    2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -0.7948   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    0.0815   -4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    2.7697   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 71  1  0
 39 72  1  0
M  END


  Mrv0541 05061308292D          

 39 41  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
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 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  9  3  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  1  1  0  0  0  0
 34 17  1  0  0  0  0
 35  2  1  0  0  0  0
 35 18  1  0  0  0  0
 36  3  1  0  0  0  0
 36 24  1  0  0  0  0
 37 16  1  0  0  0  0
 37 26  1  0  0  0  0
 38 19  1  0  0  0  0
 38 26  1  0  0  0  0
 39 20  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035475

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8-

> <INCHI_KEY>
GWXJMPVVJCHQIB-USFPABIYSA-N

> <FORMULA>
C26H33NO12

> <MOLECULAR_WEIGHT>
551.5397

> <EXACT_MASS>
551.200275525

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.60542809753944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.3386126769999989

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.616454434593955

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866940314754606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084331587131

> <JCHEM_POLAR_SURFACE_AREA>
197.38999999999993

> <JCHEM_REFRACTIVITY>
133.86489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035475
     RDKit          3D
Simmondsin 2'-ferulate
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.9469    3.6804    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.1260   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    2.0819   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.5896   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    0.5609   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.0062   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.4678    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -0.0908    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.3632    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.1365    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.6928    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.5607   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -0.6480   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.4859   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.6220   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.5619   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.6666   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232   -0.4541   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    1.6501    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    2.8701    0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    3.5527    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.5995    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    2.6099    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    1.6508    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    2.6148   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    3.6910    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    4.5756    1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -2.6621   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -3.7790   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.9348   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -6.0326    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -4.1435    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197   -5.3972    0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -3.0816    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -3.3338    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    0.0220   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158    0.5025   -3.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069    1.5385   -2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005    2.0048   -3.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    4.3793    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038    2.9075    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    4.1823    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    2.0403    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.8192   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.2638    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -1.1040    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.0549   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.5156   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.5811   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.1911   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.4254    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -0.6417    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5746   -0.2444   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222   -1.3640   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    1.5159    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    2.8793    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081    4.4857    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    3.7841    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    0.5790    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    2.1982    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    2.5558   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -3.5736    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -5.2381   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -4.7652   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -5.7292    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -3.9979   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -5.8630    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -3.2621    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -2.7982    2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -0.7948   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    0.0815   -4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    2.7697   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 34 11  1  0
 24 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 39 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   15                                                       
CONECT    7    5   20                                                       
CONECT    8    9   14                                                       
CONECT    9    8   27                                                       
CONECT   10   13   17                                                       
CONECT   11   16   18                                                       
CONECT   12   19   28                                                       
CONECT   13    4    5   10                                                  
CONECT   14    8   16   21                                                  
CONECT   15    6   17   29                                                  
CONECT   16   11   14   37                                                  
CONECT   17   10   15   34                                                  
CONECT   18   11   24   35                                                  
CONECT   19   12   22   38                                                  
CONECT   20    7   30   39                                                  
CONECT   21   14   24   31                                                  
CONECT   22   19   23   32                                                  
CONECT   23   22   25   33                                                  
CONECT   24   18   21   36                                                  
CONECT   25   23   26   39                                                  
CONECT   26   25   37   38                                                  
CONECT   27    9                                                            
CONECT   28   12                                                            
CONECT   29   15                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    1   17                                                       
CONECT   35    2   18                                                       
CONECT   36    3   24                                                       
CONECT   37   16   26                                                       
CONECT   38   19   26                                                       
CONECT   39   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0035475
HETATM    1  C1  UNL     1       6.947   3.680   0.459  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.500   3.126  -0.709  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.868   2.082  -1.362  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.666   1.590  -0.836  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.967   0.561  -1.409  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.727   0.006  -0.921  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.151   0.468   0.159  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.891  -0.091   0.660  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.349   0.363   1.699  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.244  -1.137   0.018  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.026  -1.693   0.484  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.045  -1.561  -0.517  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.018  -0.648  -0.045  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.117   0.486  -0.815  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.569   0.622  -1.253  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.452   0.562  -0.027  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.779   0.667  -0.381  1.00  0.00           O  
HETATM   18  C13 UNL     1      -6.523  -0.454  -0.029  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.135   1.650   0.961  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.418   2.870   0.377  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.428   3.553   1.077  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.680   1.600   1.372  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.377   2.610   2.247  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.876   1.651   0.114  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.035   2.615  -0.171  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.857   3.691   0.758  1.00  0.00           C  
HETATM   27  N1  UNL     1      -0.712   4.576   1.503  1.00  0.00           N  
HETATM   28  O8  UNL     1      -1.694  -2.662  -0.938  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.660  -3.779  -0.166  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.330  -4.935  -0.819  1.00  0.00           C  
HETATM   31  O9  UNL     1      -2.235  -6.033   0.066  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.176  -4.144   0.005  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.020  -5.397   0.533  1.00  0.00           O  
HETATM   34  C23 UNL     1       0.336  -3.082   0.955  1.00  0.00           C  
HETATM   35  O11 UNL     1      -0.267  -3.334   2.190  1.00  0.00           O  
HETATM   36  C24 UNL     1       5.538   0.022  -2.575  1.00  0.00           C  
HETATM   37  C25 UNL     1       6.716   0.503  -3.094  1.00  0.00           C  
HETATM   38  C26 UNL     1       7.407   1.539  -2.504  1.00  0.00           C  
HETATM   39  O12 UNL     1       8.601   2.005  -3.054  1.00  0.00           O  
HETATM   40  H1  UNL     1       7.683   4.379   0.902  1.00  0.00           H  
HETATM   41  H2  UNL     1       6.704   2.908   1.231  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.993   4.182   0.177  1.00  0.00           H  
HETATM   43  H4  UNL     1       5.260   2.040   0.074  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.264  -0.819  -1.471  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.585   1.264   0.701  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.228  -1.104   1.417  1.00  0.00           H  
HETATM   47  H8  UNL     1      -0.618  -1.055  -1.436  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.434   0.516  -1.672  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.694   1.581  -1.766  1.00  0.00           H  
HETATM   50  H11 UNL     1      -3.876  -0.191  -1.930  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.306  -0.425   0.467  1.00  0.00           H  
HETATM   52  H13 UNL     1      -6.510  -0.642   1.056  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.575  -0.244  -0.315  1.00  0.00           H  
HETATM   54  H15 UNL     1      -6.222  -1.364  -0.600  1.00  0.00           H  
HETATM   55  H16 UNL     1      -4.780   1.516   1.840  1.00  0.00           H  
HETATM   56  H17 UNL     1      -6.317   2.879   1.036  1.00  0.00           H  
HETATM   57  H18 UNL     1      -5.708   4.486   0.565  1.00  0.00           H  
HETATM   58  H19 UNL     1      -5.086   3.784   2.084  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.502   0.579   1.806  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.913   2.198   3.042  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.501   2.556  -1.112  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.117  -3.574   0.846  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.699  -5.238  -1.703  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.371  -4.765  -1.104  1.00  0.00           H  
HETATM   65  H26 UNL     1      -2.365  -5.729   1.008  1.00  0.00           H  
HETATM   66  H27 UNL     1       0.302  -3.998  -0.984  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.697  -5.863   0.042  1.00  0.00           H  
HETATM   68  H29 UNL     1       1.425  -3.262   1.076  1.00  0.00           H  
HETATM   69  H30 UNL     1       0.131  -2.798   2.918  1.00  0.00           H  
HETATM   70  H31 UNL     1       5.023  -0.795  -3.067  1.00  0.00           H  
HETATM   71  H32 UNL     1       7.161   0.081  -4.004  1.00  0.00           H  
HETATM   72  H33 UNL     1       9.065   2.770  -2.577  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7    7   44
CONECT    7    8   45
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   34   46
CONECT   12   13   28   47
CONECT   13   14
CONECT   14   15   24   48
CONECT   15   16   49   50
CONECT   16   17   19   51
CONECT   17   18
CONECT   18   52   53   54
CONECT   19   20   22   55
CONECT   20   21
CONECT   21   56   57   58
CONECT   22   23   24   59
CONECT   23   60
CONECT   24   25   25
CONECT   25   26   61
CONECT   26   27   27   27
CONECT   28   29
CONECT   29   30   32   62
CONECT   30   31   63   64
CONECT   31   65
CONECT   32   33   34   66
CONECT   33   67
CONECT   34   35   68
CONECT   35   69
CONECT   36   37   70
CONECT   37   38   38   71
CONECT   38   39
CONECT   39   72
END

HMDB0035475
     RDKit          3D
Simmondsin 2'-ferulate
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.9469    3.6804    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.1260   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    2.0819   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.5896   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    0.5609   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.0062   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.4678    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -0.0908    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.3632    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.1365    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.6928    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.5607   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -0.6480   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.4859   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.6220   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.5619   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.6666   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232   -0.4541   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    1.6501    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    2.8701    0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    3.5527    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.5995    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    2.6099    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    1.6508    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    2.6148   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    3.6910    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    4.5756    1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -2.6621   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -3.7790   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.9348   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -6.0326    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -4.1435    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197   -5.3972    0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -3.0816    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -3.3338    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    0.0220   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158    0.5025   -3.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069    1.5385   -2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005    2.0048   -3.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    4.3793    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038    2.9075    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    4.1823    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    2.0403    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.8192   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.2638    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -1.1040    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.0549   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.5156   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.5811   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.1911   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.4254    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -0.6417    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5746   -0.2444   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222   -1.3640   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    1.5159    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    2.8793    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081    4.4857    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    3.7841    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    0.5790    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    2.1982    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    2.5558   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -3.5736    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -5.2381   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -4.7652   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -5.7292    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -3.9979   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -5.8630    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -3.2621    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -2.7982    2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -0.7948   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    0.0815   -4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    2.7697   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 34 11  1  0
 24 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 39 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Simmondsin 2'-ferulic acid	Generator
2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₆H₃₃NO₁₂

Average Molecular Weight

551.5397

Monoisotopic Molecular Weight

551.200275525

IUPAC Name

2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

179466-18-3

SMILES

COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1OC

InChI Identifier

InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8-

InChI Key

GWXJMPVVJCHQIB-USFPABIYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Hexose monosaccharide
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenol ether
Styrene
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Benzenoid
Cyclitol or derivatives
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035475)
Cytoplasm (HMDB: HMDB0035475)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035475)

Source

Exogenous

Food

Food (HMDB: HMDB0035475)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Nut

Nuts (FooDB: FOOD00869)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0035475)
Coffea (HMDB: HMDB0035475)

Not Available

Nutrient (HMDB: HMDB0035475)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	0.74	ALOGPS
logP	-0.34	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.39 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.86 m³·mol⁻¹	ChemAxon
Polarizability	54.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.774	30932474
DeepCCS	[M-H]-	214.378	30932474
DeepCCS	[M-2H]-	247.262	30932474
DeepCCS	[M+Na]+	222.691	30932474
AllCCS	[M+H]+	226.9	32859911
AllCCS	[M+H-H2O]+	225.5	32859911
AllCCS	[M+NH4]+	228.2	32859911
AllCCS	[M+Na]+	228.5	32859911
AllCCS	[M-H]-	218.3	32859911
AllCCS	[M+Na-2H]-	220.2	32859911
AllCCS	[M+HCOO]-	222.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Simmondsin 2'-ferulate	COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1OC	5528.4	Standard polar	33892256
Simmondsin 2'-ferulate	COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1OC	4145.6	Standard non polar	33892256
Simmondsin 2'-ferulate	COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1OC	4452.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Simmondsin 2'-ferulate,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4454.1	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4418.7	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4425.5	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	4441.0	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4423.0	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O	4350.3	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C	4369.4	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4356.4	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4346.0	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4391.8	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O	4326.3	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4337.6	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4371.3	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O	4322.0	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4368.0	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4263.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4275.0	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4240.8	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4289.3	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4261.3	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4311.7	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4295.9	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4232.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4291.9	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4286.3	Semi standard non polar	33892256
Simmondsin 2'-ferulate,4TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4152.0	Semi standard non polar	33892256
Simmondsin 2'-ferulate,4TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4222.1	Semi standard non polar	33892256
Simmondsin 2'-ferulate,4TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4203.7	Semi standard non polar	33892256
Simmondsin 2'-ferulate,4TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4218.9	Semi standard non polar	33892256
Simmondsin 2'-ferulate,4TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4188.6	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4648.5	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4642.4	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4646.4	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4655.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O	4647.3	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4736.7	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4775.1	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4737.4	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4730.6	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4770.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4725.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4733.1	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4765.4	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4724.7	Semi standard non polar	33892256
Simmondsin 2'-ferulate,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4762.8	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4833.5	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4858.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4825.8	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4864.8	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4836.1	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4867.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4861.4	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4816.2	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O[Si](C)(C)C(C)(C)C)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4860.9	Semi standard non polar	33892256
Simmondsin 2'-ferulate,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3CC(OC)C(OC)C(O)/C3=C\C#N)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4858.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9803170000-cdce7fe1258f07b3941b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (2 TMS) - 70eV, Positive	splash10-01si-2910015000-c718d80406ad608e7fb9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS ("Simmondsin 2'-ferulate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simmondsin 2'-ferulate GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 10V, Positive-QTOF	splash10-01r2-0943040000-b473d2755bd222a9acb4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 20V, Positive-QTOF	splash10-01ot-0931000000-b3fbb8ddc6017d491f1d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 40V, Positive-QTOF	splash10-0ika-9840000000-71e4ad085da541eebe7b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 10V, Negative-QTOF	splash10-0gvo-0945060000-93e9c30d98bd568ab91d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 20V, Negative-QTOF	splash10-01r7-0931010000-796a56998a1b9888fa98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 40V, Negative-QTOF	splash10-01td-1920000000-4bb6ca3cd1d85eb7b5b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 10V, Positive-QTOF	splash10-0udi-0400190000-7a79b4289f5d5eae7383	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 20V, Positive-QTOF	splash10-0002-0911230000-fded594104959a3167b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 40V, Positive-QTOF	splash10-0002-3911000000-1a0741ce6aa9f7d90298	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 10V, Negative-QTOF	splash10-0udi-0101090000-6b9215162f072e238da7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 20V, Negative-QTOF	splash10-0r0r-1608790000-a25c9aaceba24d3bab58	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simmondsin 2'-ferulate 40V, Negative-QTOF	splash10-0012-2903110000-43e97ad7f2450f1a7a8e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014160

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751773

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Simmondsin 2'-ferulate (HMDB0035475)

MOL for HMDB0035475 (Simmondsin 2'-ferulate)

3D MOL for HMDB0035475 (Simmondsin 2'-ferulate)

3D SDF for HMDB0035475 (Simmondsin 2'-ferulate)

3D-SDF for HMDB0035475 (Simmondsin 2'-ferulate)

PDB for HMDB0035475 (Simmondsin 2'-ferulate)

3D PDB for HMDB0035475 (Simmondsin 2'-ferulate)

SMILES for HMDB0035475 (Simmondsin 2'-ferulate)

INCHI for HMDB0035475 (Simmondsin 2'-ferulate)

Structure for HMDB0035475 (Simmondsin 2'-ferulate)

3D Structure for HMDB0035475 (Simmondsin 2'-ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra